MMsINC Database Search


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MMsINC code: MMs02176048

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1cccc(Cc2c3c(cnc2)c(O)c(OC)cc3)c1O

InChI:

InChI=1/C18H17NO4/c1-22-15-5-3-4-11(17(15)20)8-12-9-19-10-14-13(12)6-7-16(23-2)18(14)21/h3-7,9-10,20-21H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.638 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.18441	SlogP: 3.25397	Reactive groups: 0

Topological Properties
Globularity: 0.117253	Sterimol/B1: 2.51151	Sterimol/B2: 4.03441	Sterimol/B3: 5.49895
Sterimol/B4: 5.97128	Sterimol/L: 15.5737

Surface and Volume Properties
Accessible surface: 530.345	Positive charged surface: 391.006	Negative charged surface: 130.629	Volume: 293.625
Hydrophobic surface: 425.113	Hydrophilic surface: 105.232

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.